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MAYBRIDGE-ZINC01036800

 MMsINC code: MMs02151910
Type: Neutral
Formula: C8H7IN2O6S
SMILES:   Ic1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC(O)=O
InChI:   InChI=1/C8H7IN2O6S/c9-6-3-5(11(14)15)1-2-7(6)18(16,17)10-4-8(12)13/h1-3,10H,4H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.122 g/mol  logS: -3.00045  SlogP: 0.5623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178425  Sterimol/B1: 2.93234  Sterimol/B2: 3.46728  Sterimol/B3: 5.21111
  Sterimol/B4: 5.7608  Sterimol/L: 13.1098 
 
 Surface and Volume Properties
  Accessible surface: 446.093  Positive charged surface: 149  Negative charged surface: 297.093  Volume: 224.375
  Hydrophobic surface: 194.902  Hydrophilic surface: 251.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02151911
MAYBRIDGE-ZINC01036800